lazar 0.0.5 → 0.0.6
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- checksums.yaml +4 -4
- data/.gitignore +10 -0
- data/.yardopts +4 -0
- data/Gemfile +2 -0
- data/LICENSE +674 -0
- data/README.md +44 -0
- data/Rakefile +1 -0
- data/VERSION +1 -0
- data/ext/lazar/Makefile +5 -0
- data/java/CdkDescriptorInfo.class +0 -0
- data/java/CdkDescriptorInfo.java +22 -0
- data/java/CdkDescriptors.class +0 -0
- data/java/CdkDescriptors.java +141 -0
- data/java/Jmol.jar +0 -0
- data/java/JoelibDescriptorInfo.class +0 -0
- data/java/JoelibDescriptorInfo.java +15 -0
- data/java/JoelibDescriptors.class +0 -0
- data/java/JoelibDescriptors.java +60 -0
- data/java/Rakefile +15 -0
- data/java/cdk-1.4.19.jar +0 -0
- data/java/joelib2.jar +0 -0
- data/java/log4j.jar +0 -0
- data/lazar.gemspec +28 -0
- data/lib/SMARTS_InteLigand.txt +983 -0
- data/mongoid.yml +8 -0
- data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
- data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
- data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
- data/test/data/EPAFHM.csv +618 -0
- data/test/data/EPAFHM.medi.csv +100 -0
- data/test/data/EPAFHM.mini.csv +22 -0
- data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
- data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
- data/test/data/ISSCAN-multi.csv +59 -0
- data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
- data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
- data/test/data/acetaldehyde.sdf +14 -0
- data/test/data/boiling_points.ext.sdf +11460 -0
- data/test/data/cpdb_100.csv +101 -0
- data/test/data/hamster_carcinogenicity.csv +86 -0
- data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
- data/test/data/hamster_carcinogenicity.mini.csv +11 -0
- data/test/data/hamster_carcinogenicity.ntriples +618 -0
- data/test/data/hamster_carcinogenicity.sdf +2805 -0
- data/test/data/hamster_carcinogenicity.xls +0 -0
- data/test/data/hamster_carcinogenicity.yaml +352 -0
- data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
- data/test/data/kazius.csv +4070 -0
- data/test/data/multi_cell_call.csv +1067 -0
- data/test/data/multi_cell_call_no_dup.csv +1057 -0
- data/test/data/multicolumn.csv +8 -0
- data/test/data/rat_feature_dataset.csv +1179 -0
- data/test/data/wrong_dataset.csv +8 -0
- metadata +108 -8
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SMILES, Hamster Carcinogenicity, numeric feature, classification, mixed, string, regression
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c1ccccc1NN , 1, 1, true , true , test, 1.1
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C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O , 1, 2, false, 7.5 , test, 0.24
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O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1, 3, true , 5 , test, 3578.239
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C1(N=CNN=1)N , 0, 4, false, false, test, -2.35
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O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1, 2, true , 4 , test_2, 1
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C1(N=CNN=1)N , 1, 2, false, false, test, -1.5
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c1nccc1 , 1, , false, , , 1.0
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